<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.16261"
                        y3="0.71164"
                        z3="0.00109"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89315"
                        y3="-1.50054"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.47197"
                        y3="-0.94707"
                        z3="0.00046"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.88332"
                        y3="-0.03296"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.92124"
                        y3="1.18103"
                        z3="1.25934"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.92093"
                        y3="1.17937"
                        z3="-1.2611"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0333"
                        y3="-1.32144"
                        z3="0.00091"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.78027"
                        y3="-0.10012"
                        z3="1.2623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.77994"
                        y3="-0.1018"
                        z3="-1.26258"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.57498"
                        y3="0.8005"
                        z3="1.2655"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5753"
                        y3="0.79885"
                        z3="-1.26639"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.23604"
                        y3="2.01397"
                        z3="-0.00147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32322"
                        y3="-2.22452"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.36336"
                        y3="-0.41469"
                        z3="0.00042"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.14877"
                        y3="1.78206"
                        z3="2.1684"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.14824"
                        y3="1.77919"
                        z3="-2.17101"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.27712"
                        y3="-1.94413"
                        z3="0.88075"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.27737"
                        y3="-1.94533"
                        z3="-0.87802"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.85213"
                        y3="0.16089"
                        z3="1.29201"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.58435"
                        y3="-0.68957"
                        z3="2.17445"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.58377"
                        y3="-0.69246"
                        z3="-2.17389"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.85179"
                        y3="0.15916"
                        z3="-1.29293"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8216"
                        y3="0.22891"
                        z3="2.17745"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.20726"
                        y3="1.70832"
                        z3="1.28544"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.20755"
                        y3="1.70666"
                        z3="-1.28734"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.82213"
                        y3="0.22606"
                        z3="-2.17754"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.64561"
                        y3="2.94684"
                        z3="-0.00201"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29655"
                        y3="2.32029"
                        z3="-0.0018"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.12275"
                        y3="-2.8437"
                        z3="-0.87969"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.39375"
                        y3="-1.99513"
                        z3="0.00087"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.12303"
                        y3="-2.8425"
                        z3="0.88299"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.13059"
                        y3="0.49083"
                        z3="0.00115"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C12H18O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)10(13)14/h8-9,13H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,10,11,7,5,6,14,3,4,1,2/E:(3,4)(5,6)(8,9)/CRV:10.3,14.1/rA:32OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3761.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000286125.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">14 32 14 7 8 9 13 7 10 11 14 8 10 12 15 9 11 12 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3811 0.9929 1.2082 1.5511 1.5507 1.5507 1.5351 1.5436 1.5462 1.5462 1.5285 1.5425 1.5439 1.5435 1.1133 1.5425 1.5439 1.5435 1.1133 1.1051 1.1051 1.1036 1.1036 1.1036 1.1036 1.1042 1.1065 1.1065 1.1042 1.104 1.1039 1.0952 1.0948 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">14 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 17 3 3 3 5 5 19 3 3 3 6 6 21 4 4 4 5 5 23 4 4 4 6 6 25 5 5 5 6 6 27 3 3 3 29 29 30 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">32 8 9 13 9 13 13 10 11 14 11 14 14 10 12 15 12 15 15 11 12 16 12 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">112.5101 108.937 108.9373 109.7117 109.001 110.1128 110.1127 109.8598 109.8613 108.9506 109.9142 109.1212 109.1106 109.5726 109.6446 109.4518 109.507 109.1399 109.5103 109.5723 109.6451 109.4518 109.5066 109.1399 109.5104 109.4467 110.507 110.508 110.4404 110.4398 105.4485 109.9593 110.1327 110.2159 110.1522 110.264 106.0518 109.9597 110.2156 110.1327 110.2641 110.152 106.0518 108.8355 110.6286 110.0623 110.3252 110.5877 106.3921 108.835 110.0627 110.6294 110.5861 110.324 106.3943 109.4611 110.3225 110.2387 110.3224 110.2386 106.2195 111.6278 111.5842 111.628 107.2884 107.1634 107.2884 118.6324 110.8974 130.4703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">32 32 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 10 10 10 14 14 14 7 7 10 10 11 11 10 10 10 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 10 10 10 15 15 15 11 11 11 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 11 11 11 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">2 4 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 29 30 31 29 30 31 29 30 31 3 17 18 3 17 18 3 17 18 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 1 2 1 2 1 2 3 19 20 3 19 20 3 19 20 4 23 24 4 23 24 4 23 24 6 27 28 6 27 28 6 27 28 3 21 22 3 21 22 3 21 22 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">0.0053 179.9918 59.3967 -62.4384 -178.7683 -59.3952 178.7697 62.4398 -179.9993 58.1656 -58.1643 -59.535 178.8964 62.2277 59.217 -62.3516 -179.0203 -179.8921 58.5393 -58.1295 59.5356 -62.2273 -178.8957 -59.2162 179.0209 62.3524 179.8929 58.13 -58.5384 59.9551 179.9983 -59.9585 179.8441 -60.1128 59.9304 -59.9341 60.1091 -179.8477 -60.5175 61.3577 177.6065 60.5155 -177.6093 -61.3604 179.993 -58.1319 58.117 60.5534 -60.8163 -178.1067 -60.4479 178.1825 60.8921 179.9386 58.5689 -58.7215 -60.552 178.1101 60.8163 60.4483 -60.8896 -178.1834 -179.9317 58.7305 -58.5633 179.9407 -0.0749 59.9932 -120.0224 -60.1164 119.8681 60.3283 -178.1148 -61.4058 -59.8849 61.6721 178.3811 179.9728 -58.4703 58.2387 -60.1967 61.3581 178.7849 60.1003 -178.3449 -60.9181 179.9677 -58.4775 58.9493 59.8624 -178.5592 -61.558 -60.3906 61.1878 178.1889 179.9692 -58.4524 58.5487 -60.3295 61.4045 178.1134 59.8833 -178.3827 -61.6738 -179.9738 -58.2398 58.4691 60.1962 -178.7863 -61.3585 -60.101 60.9165 178.3443 -179.9684 -58.9509 58.477 -59.8617 178.5598 61.5588 60.3911 -61.1874 -178.1884 -179.9688 58.4527 -58.5483</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 7001 LenP2D= 24534.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 176 RedAO= T EigKep= 1.35D-03 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00302 0.00391 0.00905 0.00917 0.00920 0.01057 0.01059 0.01091 0.01940 0.02756 0.02775 0.03970 0.04163 0.04231 0.04307 0.04343 0.04424 0.04468 0.04500 0.04623 0.04654 0.04763 0.04814 0.04976 0.05127 0.05211 0.05272 0.05462 0.05466 0.06114 0.06254 0.06593 0.07208 0.07376 0.07541 0.07693 0.07707 0.07816 0.07921 0.07930 0.07968 0.07996 0.08672 0.08752 0.09181 0.09247 0.09533 0.09672 0.14852 0.14863 0.15158 0.15914 0.16000 0.16027 0.21274 0.24316 0.24411 0.24573 0.24686 0.25053 0.25121 0.25748 0.25834 0.26131 0.27525 0.27951 0.28121 0.28176 0.29220 0.32033 0.32255 0.32861 0.32985 0.32992 0.33096 0.33121 0.33225 0.33236 0.33247 0.33262 0.33290 0.33290 0.33291 0.33651 0.34068 0.34215 0.34254 0.48015 0.49507 0.85507</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.75395948D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00007938 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="229">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="229">2.66217 1.88135 2.36651 2.94137 2.94426 2.94422 2.91404 2.93392 2.95872 2.95876 2.87682 2.93034 2.93168 2.93304 2.09389 2.93034 2.93170 2.93305 2.09389 2.09261 2.09260 2.09614 2.09659 2.09658 2.09614 2.09426 2.08907 2.08907 2.09426 2.09450 2.09414 2.09153 2.09187 2.09153 1.89586 1.89419 1.89419 1.92063 1.89169 1.93112 1.93107 1.90974 1.90969 1.91550 1.89455 1.91715 1.91705 1.91468 1.91256 1.91288 1.91071 1.89867 1.91425 1.91469 1.91255 1.91291 1.91070 1.89866 1.91426 1.93526 1.92012 1.92013 1.91365 1.91363 1.85957 1.93025 1.91219 1.91164 1.91934 1.92092 1.86848 1.93025 1.91164 1.91220 1.92091 1.91932 1.86849 1.90895 1.91258 1.91313 1.92052 1.93040 1.87802 1.90896 1.91312 1.91256 1.93040 1.92053 1.87805 1.90662 1.92191 1.91978 1.92193 1.91977 1.87373 1.93924 1.93818 1.93928 1.88182 1.88098 1.88183 2.10614 1.95587 2.22117 -0.00005 3.14157 1.02616 -1.09372 -3.13717 -1.02621 3.13710 1.09364 -3.14159 1.02172 -1.02173 -1.02841 3.13630 1.09168 1.02556 -1.09291 -3.13754 -3.13738 1.02733 -1.01729 1.02839 -1.09169 -3.13633 -1.02557 3.13753 1.09289 3.13733 1.01725 -1.02739 1.04707 3.14156 -1.04710 3.14025 -1.04844 1.04608 -1.04609 1.04840 -3.14026 -1.03680 1.08687 3.12272 1.03685 -3.12266 -1.08682 3.14154 -1.01797 1.01787 1.03061 -1.07608 -3.13337 -1.05241 3.12409 1.06680 3.13445 1.02776 -1.02953 -1.03064 3.13335 1.07605 1.05241 -1.06678 -3.12409 -3.13438 1.02961 -1.02770 3.14103 -0.00053 1.04068 -2.10088 -1.04193 2.09970 1.05033 -3.11861 -1.06427 -1.04785 1.06640 3.12074 3.13393 -1.03501 1.01933 -1.03884 1.06300 3.13561 1.06046 -3.12088 -1.04828 -3.13113 -1.02929 1.04332 1.04348 -3.12693 -1.06530 -1.05711 1.05566 3.11729 -3.13913 -1.02635 1.03528 -1.05029 1.06431 3.11864 1.04787 -3.12072 -1.06638 -3.13389 -1.01929 1.03504 1.03883 -3.13564 -1.06299 -1.06045 1.04826 3.12091 3.13115 -1.04332 1.02933 -1.04349 3.12694 1.06530 1.05711 -1.05565 -3.11730 3.13910 1.02633 -1.03531</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="229">-0.00003 -0.00005 -0.00011 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00006 -0.00006 0.00010 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00012 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00004 -0.00006 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00006 -0.00001 0.00005 0.00002 0.00001 0.00000 -0.00008 0.00000 0.00002 0.00005 0.00000 0.00001 -0.00008 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00002 0.00004 0.00002 -0.00003 -0.00003 -0.00003 0.00021 -0.00019 -0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00005 0.00003 0.00005 0.00002 0.00000 0.00002 -0.00002 0.00005 0.00001 0.00007 0.00003 -0.00001 0.00004 -0.00001 -0.00005 0.00000 -0.00005 -0.00007 -0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00003 0.00007 0.00001 0.00000 -0.00007 0.00000 0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00004 0.00006 0.00002 -0.00003 0.00003 -0.00006 -0.00005 0.00002 -0.00007 -0.00005 0.00001 -0.00008 -0.00001 0.00003 -0.00005 0.00001 0.00005 -0.00002 -0.00002 0.00002 -0.00005 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00004 -0.00002 -0.00006 0.00003 0.00006 -0.00003 0.00005 0.00007 -0.00002 0.00005 0.00008 -0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00005</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="229">2.66205 1.88126 2.36640 2.94128 2.94423 2.94419 2.91399 2.93381 2.95878 2.95881 2.87689 2.93036 2.93155 2.93301 2.09388 2.93036 2.93156 2.93303 2.09388 2.09266 2.09265 2.09617 2.09660 2.09660 2.09617 2.09428 2.08911 2.08912 2.09428 2.09454 2.09418 2.09158 2.09188 2.09158 1.89609 1.89420 1.89420 1.92055 1.89177 1.93112 1.93106 1.90974 1.90969 1.91545 1.89453 1.91717 1.91710 1.91464 1.91254 1.91291 1.91071 1.89871 1.91426 1.91465 1.91253 1.91294 1.91069 1.89870 1.91426 1.93523 1.92013 1.92013 1.91373 1.91371 1.85941 1.93023 1.91223 1.91167 1.91937 1.92093 1.86839 1.93023 1.91167 1.91224 1.92092 1.91936 1.86839 1.90898 1.91253 1.91312 1.92060 1.93047 1.87791 1.90898 1.91310 1.91250 1.93047 1.92061 1.87794 1.90670 1.92192 1.91979 1.92194 1.91979 1.87359 1.93927 1.93812 1.93931 1.88182 1.88096 1.88183 2.10641 1.95572 2.22105 -0.00001 3.14156 1.02622 -1.09376 -3.13702 -1.02626 3.13695 1.09369 -3.14159 1.02163 -1.02164 -1.02848 3.13618 1.09163 1.02555 -1.09298 -3.13753 -3.13734 1.02732 -1.01724 1.02846 -1.09164 -3.13621 -1.02557 3.13752 1.09295 3.13729 1.01720 -1.02737 1.04708 3.14156 -1.04711 3.14022 -1.04849 1.04603 -1.04603 1.04845 -3.14022 -1.03679 1.08693 3.12268 1.03684 -3.12263 -1.08688 3.14156 -1.01791 1.01784 1.03062 -1.07615 -3.13327 -1.05239 3.12402 1.06691 3.13441 1.02763 -1.02948 -1.03064 3.13325 1.07613 1.05240 -1.06690 -3.12402 -3.13435 1.02954 -1.02759 3.14112 -0.00049 1.04079 -2.10082 -1.04183 2.09974 1.05036 -3.11852 -1.06427 -1.04777 1.06653 3.12079 3.13399 -1.03489 1.01936 -1.03884 1.06301 3.13557 1.06041 -3.12093 -1.04837 -3.13116 -1.02932 1.04325 1.04346 -3.12688 -1.06540 -1.05707 1.05578 3.11726 -3.13912 -1.02627 1.03520 -1.05032 1.06431 3.11856 1.04779 -3.12077 -1.06652 -3.13396 -1.01933 1.03492 1.03882 -3.13560 -1.06300 -1.06040 1.04836 3.12096 3.13118 -1.04325 1.02936 -1.04347 3.12689 1.06540 1.05706 -1.05577 -3.11726 3.13909 1.02626 -1.03523</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000067 0.000010 0.000492 0.000079</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.257336e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">14 32 14 7 8 9 13 7 10 11 14 8 10 12 15 9 11 12 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4088 0.9956 1.2523 1.5565 1.558 1.558 1.542 1.5526 1.5657 1.5657 1.5224 1.5507 1.5514 1.5521 1.108 1.5507 1.5514 1.5521 1.108 1.1074 1.1074 1.1092 1.1095 1.1095 1.1092 1.1082 1.1055 1.1055 1.1082 1.1084 1.1082 1.1068 1.107 1.1068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">14 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 17 3 3 3 5 5 19 3 3 3 6 6 21 4 4 4 5 5 23 4 4 4 6 6 25 5 5 5 6 6 27 3 3 3 29 29 30 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">32 8 9 13 9 13 13 10 11 14 11 14 14 10 12 15 12 15 15 11 12 16 12 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">108.625 108.5289 108.5293 110.044 108.3857 110.6453 110.6422 109.4199 109.4172 109.7498 108.5494 109.8447 109.8389 109.7032 109.5815 109.6 109.4759 108.786 109.6786 109.7039 109.5809 109.6014 109.4748 108.7852 109.6789 110.882 110.0146 110.0152 109.6441 109.6428 106.5456 110.5952 109.5607 109.529 109.9699 110.0605 107.056 110.5954 109.5292 109.5611 110.06 109.9691 107.0564 109.375 109.5827 109.6143 110.0377 110.6038 107.6028 109.3751 109.6134 109.5814 110.6038 110.038 107.6046 109.2412 110.1171 109.9951 110.1185 109.9948 107.3567 111.11 111.0493 111.1124 107.8203 107.7724 107.8207 120.673 112.0633 127.2637</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">32 32 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 10 10 10 14 14 14 7 7 10 10 11 11 10 10 10 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 10 10 10 15 15 15 11 11 11 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 11 11 11 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">2 4 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 29 30 31 29 30 31 29 30 31 3 17 18 3 17 18 3 17 18 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 1 2 1 2 1 2 3 19 20 3 19 20 3 19 20 4 23 24 4 23 24 4 23 24 6 27 28 6 27 28 6 27 28 3 21 22 3 21 22 3 21 22 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-0.0029 179.9989 58.7946 -62.6653 -179.7466 -58.7975 179.7425 62.6612 -179.9997 58.5404 -58.5409 -58.9234 179.6969 62.5486 58.7603 -62.6194 -179.7677 -179.7584 58.8619 -58.2864 58.9225 -62.5492 -179.6983 -58.761 179.7673 62.6182 179.7557 58.284 -58.8651 59.9927 179.9981 -59.9944 179.9233 -60.0713 59.9362 -59.9364 60.069 -179.9235 -59.4042 62.2732 178.9185 59.4071 -178.9155 -62.2702 179.9971 -58.3255 58.3198 59.0497 -61.6547 -179.5288 -60.2984 178.9972 61.1231 179.5906 58.8862 -58.9879 -59.051 179.528 61.653 60.2987 -61.1223 -178.9973 -179.5867 58.9923 -58.8827 179.9678 -0.0302 59.6266 -120.3714 -59.6979 120.304 60.1795 -178.683 -60.9781 -60.0372 61.1002 178.8052 179.5608 -59.3018 58.4032 -59.5213 60.9055 179.6572 60.7597 -178.8135 -60.0618 -179.4008 -58.9739 59.7778 59.7871 -179.1597 -61.037 -60.5681 60.485 178.6077 -179.8587 -58.8056 59.3172 -60.1772 60.9805 178.6851 60.0383 -178.804 -61.0994 -179.5588 -58.4011 59.3035 59.5208 -179.6588 -60.9047 -60.7593 60.0611 178.8152 179.4019 -59.7777 58.9764 -59.7873 179.1604 61.0369 60.5678 -60.4845 -178.6079 179.857 58.8047</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.162608"
                                 y3="0.711638"
                                 z3="0.001093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.893146"
                                 y3="-1.500541"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.471968"
                                 y3="-0.947069"
                                 z3="0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.883324"
                                 y3="-0.032959"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.921237"
                                 y3="1.18103"
                                 z3="1.259336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.920927"
                                 y3="1.179367"
                                 z3="-1.261097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.033304"
                                 y3="-1.321439"
                                 z3="0.000911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.780273"
                                 y3="-0.100122"
                                 z3="1.262296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.779943"
                                 y3="-0.1018"
                                 z3="-1.26258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.574982"
                                 y3="0.800501"
                                 z3="1.265499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5753"
                                 y3="0.798845"
                                 z3="-1.266387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.23604"
                                 y3="2.013968"
                                 z3="-0.00147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.323217"
                                 y3="-2.224517"
                                 z3="0.001198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.363357"
                                 y3="-0.414688"
                                 z3="0.000422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.148766"
                                 y3="1.78206"
                                 z3="2.168398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.148237"
                                 y3="1.779192"
                                 z3="-2.17101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.277119"
                                 y3="-1.944132"
                                 z3="0.880752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.277367"
                                 y3="-1.945326"
                                 z3="-0.878021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.852128"
                                 y3="0.160888"
                                 z3="1.292014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.584347"
                                 y3="-0.689572"
                                 z3="2.174447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.583766"
                                 y3="-0.692464"
                                 z3="-2.173894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.851793"
                                 y3="0.159157"
                                 z3="-1.292933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8216"
                                 y3="0.22891"
                                 z3="2.177453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.207258"
                                 y3="1.708323"
                                 z3="1.285438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.207546"
                                 y3="1.706664"
                                 z3="-1.287342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.82213"
                                 y3="0.22606"
                                 z3="-2.177537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.645609"
                                 y3="2.946838"
                                 z3="-0.002014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.296553"
                                 y3="2.320289"
                                 z3="-0.001804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.122751"
                                 y3="-2.8437"
                                 z3="-0.879685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.393749"
                                 y3="-1.995133"
                                 z3="0.000872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.123031"
                                 y3="-2.842499"
                                 z3="0.882986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.130594"
                                 y3="0.490832"
                                 z3="0.001153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)10(13)14/h8-9,13H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,10,11,7,5,6,14,3,4,1,2/E:(3,4)(5,6)(8,9)/CRV:10.3,14.1/rA:32OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                            size="3">1.1387318 0.6250452 0.5342850</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.8460 -89.8312 -82.8248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2552 -0.0034 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9880 -4.9972 2.0092 -5.2552 -0.0034 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.1382 10.1243 0.0064 8.3054 24.6720 0.0158 -9.0755 -1.9560 -0.0026 0.0057</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1470.5854 -925.8232 -534.6610 -43.5067 -0.0614 9.7710 0.0796 0.0449 0.0543 -499.2184 -382.8757 -234.2877 0.0121 0.0180 12.5535</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.562943"
                                 z3="0.000733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.479462"
                                 y3="-0.959211"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.906802"
                                 y3="-0.030952"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.929818"
                                 y3="1.192904"
                                 z3="1.264602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.191236"
                                 z3="-1.266364">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.159817"
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                                 y3="-0.695018"
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                                 id="a21"
                                 x3="1.577526"
                                 y3="-0.697868"
                                 z3="-2.175796">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a22"
                                 x3="2.863993"
                                 y3="0.158155"
                                 z3="-1.283913">
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                                 y3="0.241539"
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                              </property>
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                                 y3="0.238641"
                                 z3="-2.182203">
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                              </property>
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                                 x3="0.654955"
                                 y3="2.965192"
                                 z3="-0.001994">
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                                 x3="2.320906"
                                 y3="2.32181"
                                 z3="-0.001791">
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="2.113123"
                                 y3="-2.865323"
                                 z3="-0.892556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.407781"
                                 y3="-2.013279"
                                 z3="0.000835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.113404"
                                 y3="-2.864226"
                                 z3="0.895683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.166152"
                                 y3="0.419313"
                                 z3="0.000861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)10(13)14/h8-9,13H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,10,11,7,5,6,14,3,4,1,2/E:(3,4)(5,6)(8,9)/CRV:10.3,14.1/rA:32OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.313620 0.000000 4.990281 4.389475 0.000000 2.431735 2.488866 2.560453 0.000000 4.361746 4.859808 2.555732 2.543574 0.000000 4.362161 4.859460 2.555721 2.543600 2.530967 0.000000 3.780469 2.843443 1.556508 1.552563 2.970491 2.970477 0.000000 5.226665 5.039656 1.558036 2.975264 1.550668 2.966576 2.528143 0.000000 5.227019 5.039332 1.558016 2.975292 2.966570 1.550670 2.528132 2.527090 0.000000 2.932758 3.543213 3.002569 1.565685 1.551380 2.973370 2.545244 2.536432 3.585778 0.000000 2.933359 3.542723 3.002557 1.565708 2.973353 1.551388 2.545220 3.585768 2.536451 2.542146 0.000000 4.657093 5.467194 2.998976 2.985047 1.552096 1.552105 3.586086 2.535120 2.535119 2.534050 2.534048 0.000000 6.290763 5.239297 1.542042 3.920055 3.922525 3.922484 2.538879 2.549424 2.549360 4.411980 4.411945 4.412030 0.000000 1.408761 1.252303 3.899871 1.522350 3.889578 3.889543 2.515025 4.365626 4.365604 2.527290 2.527219 4.376450 5.053873 0.000000 4.997150 5.667786 3.516301 3.503424 1.108037 3.497322 3.970069 2.187478 3.971359 2.177537 3.974135 2.189748 4.729467 4.695250 0.000000 4.997749 5.667260 3.516298 3.503445 3.497323 1.108038 3.970050 3.971377 2.187498 3.974143 2.177534 2.189761 4.729426 4.695184 4.347554 0.000000 4.058608 2.761142 2.197455 2.189209 3.370905 3.981893 1.107360 2.785910 3.499561 2.795546 3.511033 4.340002 2.771160 2.742493 4.186743 5.024513 0.000000 4.058873 2.760709 2.197460 2.189190 3.981882 3.370834 1.107357 3.499576 2.785876 3.511031 2.795461 4.339959 2.771172 2.742426 5.024510 4.186660 1.775077 0.000000 6.241938 6.121681 2.194333 3.987912 2.193135 3.362568 3.497366 1.109229 2.778022 3.504224 4.336509 2.784363 2.780498 5.430129 2.522068 4.185832 3.796407 4.355376 0.000000 5.454615 5.025580 2.194099 3.369147 2.194478 3.978806 2.778883 1.109466 3.497027 2.786728 4.339315 3.504455 2.775445 4.526945 2.517778 5.025985 2.576266 3.789800 1.784158 0.000000 5.455209 5.025034 2.194083 3.369201 3.978805 2.194472 2.778880 3.497031 1.109465 4.339340 2.786760 3.504453 2.775350 4.526921 5.025972 2.517780 3.789776 2.576239 3.788821 4.352159 0.000000 6.242228 6.121408 2.194320 3.987925 3.362539 2.193125 3.497359 2.778013 1.109227 4.336498 3.504233 2.784338 2.780453 5.430104 4.185781 2.522089 4.355361 3.796391 2.566982 3.788815 1.784160 0.000000 3.276912 3.493616 3.390397 2.200608 2.193890 3.982381 2.793082 2.785453 4.334520 1.108234 3.510429 3.502447 4.567296 2.759932 2.508616 5.026692 2.585614 3.798996 3.794486 2.575568 5.062443 5.059789 0.000000 2.592206 3.909153 4.009315 2.198980 2.199075 3.362840 3.506417 3.505802 4.330534 1.105486 2.779096 2.782417 5.471145 2.760139 2.521046 4.180203 3.799388 4.355977 4.360063 3.799400 5.056270 5.057162 1.786416 0.000000 2.592885 3.908707 4.009305 2.198992 3.362811 2.199085 3.506399 4.330515 3.505821 2.779083 1.105491 2.782406 5.471118 2.760072 4.180183 2.521043 4.355993 3.799310 5.057168 5.056237 3.799436 4.360068 3.788493 2.557380 0.000000 3.277818 3.492729 3.390363 2.200611 3.982358 2.193901 2.793015 4.334498 2.785472 3.510414 1.108233 3.502452 4.567220 2.759792 5.026677 2.508633 3.798935 2.585473 5.059793 5.062398 2.575606 3.794510 4.364375 3.788496 1.786440 0.000000 4.474972 5.737361 4.010081 3.378752 2.195636 2.195662 4.336564 3.503652 3.503664 2.779884 2.779894 1.108363 5.474569 4.539366 2.523191 2.523219 5.063553 5.063506 3.795093 4.358261 4.358275 3.795079 3.790507 2.568845 2.568844 3.790532 0.000000 5.765101 6.482216 3.387201 3.994195 2.193925 2.193930 4.334401 2.784153 2.784146 3.501866 3.501866 1.108170 4.569921 5.437840 2.524527 2.524547 5.063916 5.063879 2.573006 3.794400 3.794386 2.572972 4.355474 3.793361 3.793354 4.355485 1.785870 0.000000 6.488922 5.225772 2.198241 4.236813 4.745814 4.242210 2.795619 3.521742 2.807705 5.051158 4.579064 5.050864 1.106792 5.199163 5.652986 4.917440 3.126176 2.568811 3.801196 3.796684 2.575157 3.139806 5.264683 6.070788 5.681624 4.462222 6.075711 5.267161 0.000000 7.169290 6.292213 2.197607 4.748184 4.244646 4.244590 3.513256 2.808019 2.807928 5.052696 5.052652 4.583261 1.106969 6.007336 4.922744 4.922684 3.793985 3.793981 2.581054 3.133485 3.133346 2.580970 5.265630 6.076277 6.076241 5.265545 5.688869 4.469262 1.788928 0.000000 6.488797 5.226051 2.198270 4.236864 4.242320 4.745822 2.795668 2.807811 3.521707 4.579173 5.051175 5.050921 1.106791 5.199244 4.917556 5.652986 2.568851 3.126234 3.139865 2.575311 3.796611 3.801159 4.462379 5.681727 6.070818 5.264642 6.075772 5.267209 1.788239 1.788931 0.000000 0.995570 2.369339 5.811478 3.290304 5.307014 5.307304 4.480285 6.106784 6.107045 3.828734 3.829122 5.652373 7.018778 1.967643 5.907561 5.907985 4.627642 4.627835 7.151132 6.242607 6.243057 7.151349 3.997287 3.485547 3.485973 3.997906 5.452025 6.760283 7.142571 7.954996 7.142489 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1177227 0.6189295 0.5260704</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6996 LenP2D= 24492.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 176 RedAO= T EigKep= 1.40D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-617.371535560980</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.502906316021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131370755041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.670411183211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167504867190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.957178558875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.713232624335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.655073469774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.697894910898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.740784789010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085711319236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.741023390781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238601771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.741145218233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121827452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.741155646287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010428054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.740881458233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000274188054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.740882221920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000763687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.740882119241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.740882246791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.740882252641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.740882253087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.740882253120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.740882253127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-617.740882253</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.150598913281e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.451435244659e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.212721225474e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   939524096 MDV=   818096767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096767 LenY=   818065350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.60371527e-01 6.55306681e-01 1.47238359e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007722485 0.030653626 0.000020497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018005136 -0.068800301 -0.000026646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004563906 -0.008320140 0.000001305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014073177 -0.012477234 0.000019821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002262570 0.004801452 0.008308249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002265570 0.004785398 -0.008320412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002257708 0.000080292 -0.000011498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400594 0.001470520 -0.000427096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000396843 0.001457950 0.000432311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007156 0.007548459 0.003913901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011413 0.007537694 -0.003931413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001103518 0.003333191 0.000000070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000767340 0.000289641 -0.000001025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021139746 0.046014913 0.000004284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001064621 -0.001476830 -0.002301596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001065363 -0.001473521 0.002303200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000163043 0.000647220 0.002447871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000164193 0.000646657 -0.002444416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003484906 0.001109195 -0.001572101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002100616 -0.002655707 0.002270479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002100387 -0.002657502 -0.002263883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003484493 0.001111506 0.001571284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174213 -0.002949180 0.001333941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000631668 -0.000098757 -0.001373089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626330 -0.000093750 0.001374239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000173616 -0.002952204 -0.001327824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002803791 0.001730012 0.000000405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003255513 -0.000586559 0.000000032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002158243 -0.003528084 -0.006615101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007608815 0.002784062 -0.000002471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155903 -0.003520223 0.006621537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001436121 -0.004411794 -0.000004854</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068800301</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010092501</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747020262207</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747103378564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083116357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747101526804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001851760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747103998458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002471654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746966599327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000137399131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746967149001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000549674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746967034877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746967259961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746967295052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746967295801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746967295908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746967295895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-617.746967296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.145779234063e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.436693320414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.205639356574e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   939524096 MDV=   818096767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096767 LenY=   818065350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1304.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T03:07:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.435640 -0.192285 0.417515 0.321838 -0.106245 -0.106250 -0.616061 -0.507721 -0.507718 -0.533259 -0.533259 -0.454605 -0.804270 0.067388 0.202701 0.202708 0.226413 0.226477 0.203311 0.202169 0.202171 0.203312 0.209388 0.237429 0.237362 0.209421 0.202371 0.200215 0.217252 0.215173 0.217248 0.375449</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13237 0.85936 0.95288 0.89406 1.00936 1.16673 1.26695 0.22736 0.40182 0.52017 1.13253 0.85916 0.97661 0.85394 1.27205 1.09132 1.01313 0.39537 0.25554 0.37191 1.17436 0.81401 0.72170 0.48248 0.85409 0.86146 0.85324 -0.05049 -0.05240 -0.06317 1.17432 0.81390 0.72302 0.53234 0.83897 0.88523 0.86924 -0.03282 -0.06004 -0.05350 1.17433 0.81411 0.71929 0.59305 0.84990 0.87077 0.89103 0.02404 0.05348 0.11282 1.17433 0.81411 0.71929 0.59305 0.84989 0.87071 0.89109 0.02403 0.05331 0.11301 1.17429 0.81408 0.71779 0.68838 0.86166 0.87125 0.92810 0.08843 0.12878 0.32334 1.17431 0.81413 0.71995 0.65945 0.89806 0.87353 0.88303 0.19914 0.11056 0.16417 1.17431 0.81413 0.71995 0.65945 0.89807 0.87358 0.88299 0.19915 0.11071 0.16401 1.17430 0.81413 0.72026 0.67475 0.88299 0.90355 0.86835 0.11553 0.21365 0.15051 1.17430 0.81413 0.72026 0.67475 0.88299 0.90364 0.86824 0.11558 0.21379 0.15032 1.17430 0.81420 0.72058 0.65019 0.91386 0.88608 0.85587 0.21383 0.16427 0.05559 1.17426 0.81423 0.72376 0.72917 0.90257 0.88552 0.91814 0.21277 0.17584 0.24790 1.17471 0.81371 0.80863 0.27005 0.90931 0.80681 0.69696 0.15439 0.07883 0.21071 0.51809 0.27957 0.51809 0.27957 0.51300 0.26394 0.51300 0.26392 0.51454 0.28725 0.51434 0.28845 0.51434 0.28844 0.51454 0.28725 0.51436 0.28055 0.51332 0.25378 0.51332 0.25381 0.51436 0.28054 0.51481 0.28680 0.51492 0.28806 0.51056 0.27644 0.51068 0.27918 0.51056 0.27643 0.47367 0.14945</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.431050 -0.221572 0.404716 0.309336 -0.102820 -0.102820 -0.596097 -0.496342 -0.496349 -0.518031 -0.518018 -0.448764 -0.784170 0.075902 0.202345 0.202347 0.223057 0.223081 0.198209 0.197212 0.197217 0.198210 0.205091 0.232900 0.232866 0.205103 0.198395 0.197017 0.213006 0.210137 0.213008 0.376879</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.93210041e-01 6.78271865e-01 -2.69915033e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9994 1.7240 -0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9927</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.0898 -90.2917 -83.0488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0155 -0.0001 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0536 -5.1483 2.0947 -5.0155 -0.0001 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.6097 11.2562 0.0010 9.8067 22.8366 0.0018 -8.6639 -1.8762 -0.0093 -0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1486.9429 -948.0478 -537.9205 -34.3184 0.0076 7.0483 0.1147 0.0655 0.0789 -511.7712 -389.2016 -237.4842 0.0501 0.0405 12.4855</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-617.7469673</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.273E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.356E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.270293,-3.8276305,1.5573375,-3.7288707,-0.0000384,0.0014055</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C12H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.39321 0.6782719 -0.0002699</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.21836449"
                        y3="0.72403948"
                        z3="0.00065067">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017333 -0.000042146 -0.000003977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000059864 0.000043627 -0.000003145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010029 0.000020954 0.000000103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006387 -0.000041164 -0.000007130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000033975 0.000007715 0.000003938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000033799 0.000007585 -0.000004708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005625 0.000058225 0.000000638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014002 -0.000014508 -0.000017114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013439 -0.000014688 0.000017845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000074670 0.000021631 0.000005356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000076946 0.000020718 -0.000002366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015523 -0.000047838 -0.000000128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019780 0.000017436 0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000116741 -0.000020197 0.000009559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001031 -0.000000674 -0.000003288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002127 -0.000001186 0.000003176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006488 -0.000020820 0.000005462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005937 -0.000021307 -0.000005523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010645 -0.000004257 0.000008349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003813 -0.000003130 0.000007611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004680 -0.000003776 -0.000006960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000011137 -0.000004653 -0.000007427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013637 -0.000001393 0.000003355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013694 0.000007544 0.000004387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000013284 0.000007153 -0.000005855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012706 -0.000001798 -0.000004132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005827 0.000014808 -0.000000382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013755 0.000011364 0.000000035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006123 -0.000013884 -0.000011752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002274 0.000003056 0.000000879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006494 -0.000013601 0.000013274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000039537 0.000029204 -0.000000844</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.86829598"
                        y3="-1.56294275"
                        z3="0.00073309"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.47946183"
                        y3="-0.95921066"
                        z3="0.00045832"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.90680197"
                        y3="-0.03095165"
                        z3="0.00017604"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.92981822"
                        y3="1.1929042"
                        z3="1.26460247"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.92950862"
                        y3="1.19123595"
                        z3="-1.26636407"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03559311"
                        y3="-1.31603758"
                        z3="0.0008733"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.78608972"
                        y3="-0.09991048"
                        z3="1.2634151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78579169"
                        y3="-0.10157034"
                        z3="-1.26367394"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.57667451"
                        y3="0.82246812"
                        z3="1.27063282"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.57699473"
                        y3="0.82079666"
                        z3="-1.27151271"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25154892"
                        y3="2.03109179"
                        z3="-0.00146738"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32600651"
                        y3="-2.24810696"
                        z3="0.00115264"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.38142372"
                        y3="-0.40915838"
                        z3="0.00052666"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.15484105"
                        y3="1.78693701"
                        z3="2.17247682"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1542792"
                        y3="1.78408227"
                        z3="-2.17507665"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.27990303"
                        y3="-1.93093453"
                        z3="0.88882621"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.28014107"
                        y3="-1.93202945"
                        z3="-0.88625093"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.86430299"
                        y3="0.15981746"
                        z3="1.28306863"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.57802779"
                        y3="-0.69501829"
                        z3="2.17636226"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.57752627"
                        y3="-0.69786813"
                        z3="-2.17579583"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.86399322"
                        y3="0.15815456"
                        z3="-1.28391314"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.82121729"
                        y3="0.24153871"
                        z3="2.18217079"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.20150248"
                        y3="1.73441046"
                        z3="1.27773682"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.20182358"
                        y3="1.73273554"
                        z3="-1.27964222"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.82177712"
                        y3="0.23864113"
                        z3="-2.18220312"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.65495491"
                        y3="2.9651918"
                        z3="-0.0019935"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.32090595"
                        y3="2.32181035"
                        z3="-0.00179105"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.11312327"
                        y3="-2.86532319"
                        z3="-0.89255561"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.40778072"
                        y3="-2.01327918"
                        z3="0.00083483"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.113404"
                        y3="-2.86422569"
                        z3="0.89568301"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.16615179"
                        y3="0.41931279"
                        z3="0.00086067"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)10(13)14/h8-9,13H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,10,11,7,5,6,14,3,4,1,2/E:(3,4)(5,6)(8,9)/CRV:10.3,14.1/rA:32OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.21836"
                        y3="0.72404"
                        z3="0.00065"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8683"
                        y3="-1.56294"
                        z3="0.00073"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.47946"
                        y3="-0.95921"
                        z3="0.00046"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.9068"
                        y3="-0.03095"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.92982"
                        y3="1.1929"
                        z3="1.2646"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.92951"
                        y3="1.19124"
                        z3="-1.26636"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03559"
                        y3="-1.31604"
                        z3="0.00087"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.78609"
                        y3="-0.09991"
                        z3="1.26342"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78579"
                        y3="-0.10157"
                        z3="-1.26367"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.57668"
                        y3="0.82247"
                        z3="1.27063"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5770"
                        y3="0.8208"
                        z3="-1.27151"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25155"
                        y3="2.03109"
                        z3="-0.00147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32601"
                        y3="-2.24811"
                        z3="0.00115"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.38142"
                        y3="-0.40916"
                        z3="0.00053"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.15484"
                        y3="1.78694"
                        z3="2.17248"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.15428"
                        y3="1.78408"
                        z3="-2.17508"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2799"
                        y3="-1.93094"
                        z3="0.88883"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.28014"
                        y3="-1.93203"
                        z3="-0.88625"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.8643"
                        y3="0.15982"
                        z3="1.28307"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.57803"
                        y3="-0.69502"
                        z3="2.17636"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.57753"
                        y3="-0.69787"
                        z3="-2.1758"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.86399"
                        y3="0.15816"
                        z3="-1.28391"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.82122"
                        y3="0.24154"
                        z3="2.18217"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.2015"
                        y3="1.73441"
                        z3="1.27774"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.20182"
                        y3="1.73274"
                        z3="-1.27964"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.82178"
                        y3="0.23864"
                        z3="-2.1822"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.65496"
                        y3="2.96519"
                        z3="-0.00199"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.32091"
                        y3="2.32181"
                        z3="-0.00179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.11312"
                        y3="-2.86532"
                        z3="-0.89256"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.40778"
                        y3="-2.01328"
                        z3="0.00084"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.1134"
                        y3="-2.86423"
                        z3="0.89568"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.16615"
                        y3="0.41931"
                        z3="0.00086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="C12H18O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)10(13)14/h8-9,13H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,10,11,7,5,6,14,3,4,1,2/E:(3,4)(5,6)(8,9)/CRV:10.3,14.1/rA:32OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4255.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000286125-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000602 0.000103 0.012168 0.003110</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.409809e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">998.7290407176</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.218364"
                                 y3="0.724039"
                                 z3="0.000651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.868296"
                                 y3="-1.562943"
                                 z3="0.000733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.479462"
                                 y3="-0.959211"
                                 z3="0.000458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.906802"
                                 y3="-0.030952"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.929818"
                                 y3="1.192904"
                                 z3="1.264602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.929509"
                                 y3="1.191236"
                                 z3="-1.266364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.035593"
                                 y3="-1.316038"
                                 z3="0.000873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.78609"
                                 y3="-0.09991"
                                 z3="1.263415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.785792"
                                 y3="-0.10157"
                                 z3="-1.263674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.576675"
                                 y3="0.822468"
                                 z3="1.270633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.576995"
                                 y3="0.820797"
                                 z3="-1.271513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.251549"
                                 y3="2.031092"
                                 z3="-0.001467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.326007"
                                 y3="-2.248107"
                                 z3="0.001153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.381424"
                                 y3="-0.409158"
                                 z3="0.000527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.154841"
                                 y3="1.786937"
                                 z3="2.172477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.154279"
                                 y3="1.784082"
                                 z3="-2.175077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.279903"
                                 y3="-1.930935"
                                 z3="0.888826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.280141"
                                 y3="-1.932029"
                                 z3="-0.886251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.864303"
                                 y3="0.159817"
                                 z3="1.283069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.578028"
                                 y3="-0.695018"
                                 z3="2.176362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.577526"
                                 y3="-0.697868"
                                 z3="-2.175796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.863993"
                                 y3="0.158155"
                                 z3="-1.283913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.821217"
                                 y3="0.241539"
                                 z3="2.182171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.201502"
                                 y3="1.73441"
                                 z3="1.277737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.201824"
                                 y3="1.732736"
                                 z3="-1.279642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.821777"
                                 y3="0.238641"
                                 z3="-2.182203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.654955"
                                 y3="2.965192"
                                 z3="-0.001994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.320906"
                                 y3="2.32181"
                                 z3="-0.001791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.113123"
                                 y3="-2.865323"
                                 z3="-0.892556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.407781"
                                 y3="-2.013279"
                                 z3="0.000835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.113404"
                                 y3="-2.864226"
                                 z3="0.895683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.166152"
                                 y3="0.419313"
                                 z3="0.000861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)10(13)14/h8-9,13H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,10,11,7,5,6,14,3,4,1,2/E:(3,4)(5,6)(8,9)/CRV:10.3,14.1/rA:32OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.313619 0.000000 4.990281 4.389475 0.000000 2.431734 2.488866 2.560453 0.000000 4.361745 4.859807 2.555732 2.543574 0.000000 4.362161 4.859461 2.555721 2.543601 2.530967 0.000000 3.780469 2.843443 1.556508 1.552563 2.970491 2.970477 0.000000 5.226665 5.039657 1.558037 2.975264 1.550668 2.966576 2.528143 0.000000 5.227019 5.039332 1.558017 2.975293 2.966569 1.550669 2.528133 2.527090 0.000000 2.932757 3.543213 3.002570 1.565685 1.551380 2.973371 2.545244 2.536433 3.585779 0.000000 2.933359 3.542723 3.002558 1.565708 2.973353 1.551388 2.545220 3.585768 2.536451 2.542147 0.000000 4.657093 5.467194 2.998977 2.985047 1.552096 1.552106 3.586087 2.535119 2.535119 2.534051 2.534049 0.000000 6.290763 5.239297 1.542041 3.920055 3.922525 3.922485 2.538879 2.549425 2.549361 4.411981 4.411946 4.412030 0.000000 1.408760 1.252304 3.899872 1.522350 3.889577 3.889544 2.515026 4.365626 4.365605 2.527289 2.527220 4.376450 5.053874 0.000000 4.997149 5.667786 3.516301 3.503425 1.108038 3.497322 3.970069 2.187478 3.971359 2.177538 3.974135 2.189748 4.729467 4.695250 0.000000 4.997749 5.667260 3.516298 3.503445 3.497323 1.108038 3.970050 3.971377 2.187498 3.974144 2.177534 2.189762 4.729426 4.695184 4.347555 0.000000 4.058607 2.761142 2.197455 2.189209 3.370905 3.981893 1.107360 2.785910 3.499561 2.795546 3.511034 4.340003 2.771160 2.742494 4.186744 5.024513 0.000000 4.058873 2.760708 2.197460 2.189189 3.981881 3.370834 1.107356 3.499576 2.785876 3.511030 2.795461 4.339959 2.771173 2.742426 5.024510 4.186659 1.775077 0.000000 6.241937 6.121681 2.194333 3.987912 2.193135 3.362568 3.497366 1.109228 2.778023 3.504225 4.336510 2.784363 2.780498 5.430129 2.522068 4.185832 3.796407 4.355376 0.000000 5.454614 5.025580 2.194099 3.369147 2.194478 3.978806 2.778883 1.109466 3.497026 2.786728 4.339316 3.504455 2.775445 4.526945 2.517777 5.025985 2.576266 3.789800 1.784158 0.000000 5.455209 5.025034 2.194083 3.369201 3.978804 2.194472 2.778880 3.497031 1.109465 4.339341 2.786760 3.504453 2.775351 4.526922 5.025972 2.517780 3.789776 2.576239 3.788821 4.352159 0.000000 6.242227 6.121408 2.194320 3.987924 3.362539 2.193124 3.497359 2.778012 1.109227 4.336498 3.504233 2.784338 2.780453 5.430104 4.185781 2.522089 4.355362 3.796391 2.566983 3.788814 1.784160 0.000000 3.276912 3.493617 3.390398 2.200609 2.193890 3.982381 2.793083 2.785453 4.334520 1.108233 3.510430 3.502447 4.567296 2.759932 2.508616 5.026692 2.585615 3.798997 3.794486 2.575568 5.062443 5.059789 0.000000 2.592206 3.909153 4.009315 2.198980 2.199074 3.362840 3.506417 3.505801 4.330533 1.105485 2.779096 2.782417 5.471145 2.760139 2.521046 4.180203 3.799388 4.355976 4.360062 3.799399 5.056270 5.057161 1.786416 0.000000 2.592885 3.908707 4.009305 2.198992 3.362810 2.199086 3.506399 4.330515 3.505821 2.779083 1.105491 2.782407 5.471119 2.760072 4.180183 2.521044 4.355993 3.799310 5.057168 5.056237 3.799436 4.360068 3.788493 2.557380 0.000000 3.277818 3.492729 3.390363 2.200611 3.982357 2.193901 2.793015 4.334498 2.785472 3.510414 1.108233 3.502452 4.567221 2.759792 5.026677 2.508632 3.798935 2.585473 5.059793 5.062398 2.575606 3.794510 4.364375 3.788496 1.786441 0.000000 4.474972 5.737361 4.010082 3.378753 2.195637 2.195662 4.336565 3.503652 3.503663 2.779885 2.779894 1.108363 5.474569 4.539366 2.523191 2.523219 5.063554 5.063506 3.795093 4.358261 4.358275 3.795079 3.790507 2.568846 2.568844 3.790531 0.000000 5.765101 6.482216 3.387201 3.994195 2.193925 2.193930 4.334401 2.784152 2.784146 3.501866 3.501866 1.108170 4.569921 5.437840 2.524527 2.524548 5.063916 5.063878 2.573006 3.794400 3.794386 2.572972 4.355474 3.793361 3.793354 4.355485 1.785870 0.000000 6.488921 5.225772 2.198241 4.236812 4.745814 4.242210 2.795618 3.521743 2.807705 5.051159 4.579064 5.050864 1.106793 5.199163 5.652986 4.917439 3.126176 2.568811 3.801196 3.796684 2.575156 3.139807 5.264683 6.070787 5.681624 4.462221 6.075711 5.267161 0.000000 7.169289 6.292213 2.197606 4.748184 4.244646 4.244590 3.513256 2.808019 2.807929 5.052696 5.052652 4.583261 1.106969 6.007337 4.922744 4.922684 3.793985 3.793981 2.581054 3.133485 3.133347 2.580970 5.265630 6.076277 6.076241 5.265545 5.688869 4.469262 1.788929 0.000000 6.488796 5.226051 2.198270 4.236864 4.242320 4.745822 2.795668 2.807811 3.521707 4.579173 5.051176 5.050922 1.106791 5.199244 4.917557 5.652986 2.568851 3.126234 3.139865 2.575312 3.796611 3.801159 4.462379 5.681727 6.070818 5.264642 6.075773 5.267209 1.788239 1.788931 0.000000 0.995570 2.369339 5.811479 3.290304 5.307014 5.307305 4.480286 6.106785 6.107046 3.828733 3.829122 5.652373 7.018779 1.967643 5.907561 5.907985 4.627643 4.627835 7.151132 6.242607 6.243057 7.151349 3.997287 3.485548 3.485973 3.997906 5.452025 6.760283 7.142571 7.954996 7.142490 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.255075"
                                 y3="-0.56751"
                                 z3="-0.000524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.789626"
                                 y3="1.698807"
                                 z3="0.000439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.521974"
                                 y3="0.875647"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.908241"
                                 y3="0.069438"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.863891"
                                 y3="-1.245255"
                                 z3="-1.265279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.863959"
                                 y3="-1.244799"
                                 z3="1.265688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.026936"
                                 y3="1.30875"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.784541"
                                 y3="0.002531"
                                 z3="-1.263594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.78462"
                                 y3="0.00298"
                                 z3="1.263496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.621908"
                                 y3="-0.798992"
                                 z3="-1.270922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.621849"
                                 y3="-0.798538"
                                 z3="1.271224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.142903"
                                 y3="-2.099275"
                                 z3="0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.432712"
                                 y3="2.120014"
                                 z3="-0.000381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.361815"
                                 y3="0.521844"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.058434"
                                 y3="-1.849482"
                                 z3="-2.173469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.058519"
                                 y3="-1.848709"
                                 z3="2.174086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.18602"
                                 y3="1.935662"
                                 z3="-0.887841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.185997"
                                 y3="1.935906"
                                 z3="0.887237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.848214"
                                 y3="-0.311461"
                                 z3="-1.283523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.606782"
                                 y3="0.607856"
                                 z3="-2.176227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.606927"
                                 y3="0.608619"
                                 z3="2.175932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.848285"
                                 y3="-0.311029"
                                 z3="1.28346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.836819"
                                 y3="-0.205981"
                                 z3="-2.182148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.292121"
                                 y3="-1.678114"
                                 z3="-1.278375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.292063"
                                 y3="-1.677665"
                                 z3="1.279005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.836727"
                                 y3="-0.205173"
                                 z3="2.182227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.499765"
                                 y3="-3.001961"
                                 z3="0.000508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.196163"
                                 y3="-2.44378"
                                 z3="0.00038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.251465"
                                 y3="2.746787"
                                 z3="0.893653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.501204"
                                 y3="1.830699"
                                 z3="-0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.251483"
                                 y3="2.746544"
                                 z3="-0.894586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.186213"
                                 y3="-0.215172"
                                 z3="-0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)10(13)14/h8-9,13H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,10,11,7,5,6,14,3,4,1,2/E:(3,4)(5,6)(8,9)/CRV:10.3,14.1/rA:32OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1177226 0.6189294 0.5260704</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6996 LenP2D= 24492.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 176 RedAO= T EigKep= 1.40D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-617.383931138333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.508686441350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124755303017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.635160677671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126474236321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.401370330150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.233790347521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.589341548487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.187971218338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.745011054035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155669505548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746585432169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001574378133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746872679438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287247269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.746887880520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015201082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747044797296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156916776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747044883610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747044716056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000167554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747045730488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001014432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747045794837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747045796062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747045796242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.747045796261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-617.747045796</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.145775166260e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.436692834014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.205639230874e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124200154.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113950 IEndB=      113950 NGot=   939524096 MDV=   818096471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096471 LenY=   818065054</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523596 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=124095534.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 1.40D+02 5.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 8.49D+01 3.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.70D-01 5.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 5.93D-05 7.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 5.05D-09 9.33D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 8.31D-13 1.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 5.74D-16 2.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 441 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 122.74 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">135.062 0.900 125.181 0.001 0.002 107.963</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.169 -3.945 225.764 0.004 0.014 183.476</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1990.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T03:15:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.80533 -18.76217 -10.02806 -9.92426 -9.90529 -9.89904 -9.89903 -9.89389 -9.89388 -9.88708 -9.88597 -9.88509 -9.88508 -9.87697 -1.01080 -0.92968 -0.79410 -0.71848 -0.70500 -0.69425 -0.61018 -0.60145 -0.60088 -0.58952 -0.52587 -0.51340 -0.50528 -0.46218 -0.42607 -0.41008 -0.40168 -0.39912 -0.39736 -0.39583 -0.37756 -0.37717 -0.36858 -0.34955 -0.34300 -0.33905 -0.32692 -0.32278 -0.32207 -0.28962 -0.28793 -0.28345 -0.28061 -0.27815 -0.26953 -0.25769 -0.24401 -0.24061 -0.22286</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.04872 0.03822 0.06995 0.09065 0.10224 0.10690 0.12027 0.12161 0.12546 0.12834 0.13378 0.13841 0.14332 0.14616 0.15021 0.15946 0.17373 0.18019 0.18505 0.18705 0.18787 0.19071 0.20003 0.20451 0.21044 0.21183 0.23173 0.23244 0.23803 0.24154 0.25742 0.26352 0.27049 0.27633 0.28305 0.28398 0.29924 0.30070 0.32316 0.32538 0.35102 0.35204 0.35799 0.36738 0.36922 0.40051 0.40665 0.41322 0.42072 0.42739 0.45281 0.45930 0.46600 0.48256 0.49460 0.49997 0.50980 0.52584 0.53094 0.55181 0.55738 0.56270 0.58168 0.58516 0.60056 0.61892 0.69363 0.69708 0.71044 0.73093 0.73121 0.79825 0.81464 0.84077 0.84213 0.85673 0.85717 0.88669 0.90291 0.92875 0.94243 0.94445 0.98407 1.01716 1.04579 1.04609 1.05266 1.06906 1.07963 1.08326 1.09358 1.16619 1.18141 1.19279 1.20587 1.20602 1.21626 1.22636 1.24425 1.25159 1.28463 1.33807 1.39510 1.40076 1.45600 1.50420 1.52054 1.61767 1.74022 22.40252 22.52115 22.58972 22.59813 22.62185 22.66464 22.68432 22.68605 22.68904 22.70255 22.71412 22.72724 41.47017 41.54861</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.431059 -0.221584 0.404162 0.309454 -0.102937 -0.102932 -0.596054 -0.495964 -0.495976 -0.517990 -0.517982 -0.449062 -0.784111 0.075898 0.202342 0.202343 0.223050 0.223074 0.198199 0.197187 0.197192 0.198201 0.205081 0.232899 0.232865 0.205094 0.198454 0.197141 0.212996 0.210145 0.212998 0.376876</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.054184 -0.221584 0.404162 0.309454 0.099405 0.099411 -0.149929 -0.100579 -0.100583 -0.080010 -0.080023 -0.053467 -0.147972 0.075898</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.58141052e-01 -6.97426069e-01 -1.08362926e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.35062344e+02 9.00408304e-01 1.25181425e+02 1.27220526e-03 2.47389740e-03 1.07962941e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-29.0552 -25.6737 -0.0007 -0.0007 -0.0006 20.1604 35.6341 149.5576 156.0652</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">35.2031 149.5125 155.9968 215.6819 237.8484 240.1460 305.1523 312.2530 330.8750 351.8181 390.7391 394.3467 404.4452 426.6633 455.4243 483.1169 539.2946 588.2004 603.0514 647.6607 685.5783 710.9310 739.9291 786.3191 822.0368 859.2398 869.0622 874.3847 877.9996 913.0875 917.4346 943.3115 966.3046 967.6624 990.8221 1012.7722 1020.9708 1042.3630 1055.6821 1062.6707 1077.5413 1107.7012 1109.8059 1114.0477 1154.1109 1169.5495 1172.9643 1229.3448 1260.9014 1269.5949 1282.7475 1284.6519 1289.4714 1291.4635 1292.6017 1315.3222 1319.3727 1331.1133 1341.2936 1345.7910 1350.1943 1355.6907 1384.3767 1448.2042 1449.4212 1460.1743 1462.4647 1464.1256 1473.4311 1473.6598 1485.0865 1643.4546 2955.9398 2958.6258 2963.6612 2968.2946 2976.6839 2978.0439 2982.8914 2995.2856 3004.6923 3013.3151 3017.7691 3030.0735 3039.6639 3049.1642 3052.7250 3058.7974 3059.8018 3512.0551</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">10.1867 4.5358 3.6082 1.0244 2.1821 2.2716 5.2070 2.0858 3.8809 2.1572 3.7044 4.6124 2.0837 1.6899 1.7693 3.7072 2.7034 1.2324 3.9022 3.9812 4.4550 4.6698 3.4313 3.3204 2.6143 3.6882 1.5946 1.6229 1.6107 2.1673 1.8113 2.4378 2.0995 2.3014 3.3409 1.6435 1.8614 1.9204 1.8079 1.5781 1.8025 1.5712 1.0821 1.0624 2.5679 1.7096 1.0904 2.2944 1.6314 2.1344 2.0466 1.7525 1.4691 1.6777 1.8743 1.4314 1.8373 1.7245 1.4844 1.5089 1.5157 1.5504 1.2189 1.0818 1.0811 1.0878 1.0902 1.0906 1.0602 1.0580 1.0910 9.0138 1.0597 1.0539 1.0427 1.0627 1.0644 1.0618 1.0622 1.0820 1.0817 1.1027 1.1021 1.1026 1.1019 1.1014 1.1006 1.0988 1.0989 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0074 0.0597 0.0517 0.0281 0.0727 0.0772 0.2857 0.1198 0.2503 0.1573 0.3332 0.4226 0.2008 0.1813 0.2162 0.5098 0.4633 0.2512 0.8361 0.9839 1.2337 1.3906 1.1068 1.2096 1.0408 1.6043 0.7096 0.7310 0.7316 1.0646 0.8982 1.2781 1.1550 1.2697 1.9324 0.9932 1.1432 1.2294 1.1871 1.0500 1.2331 1.1359 0.7853 0.7769 2.0152 1.3778 0.8839 2.0430 1.5282 2.0270 1.9841 1.7040 1.4392 1.6487 1.8451 1.4591 1.8844 1.8003 1.5734 1.6101 1.6280 1.6789 1.3763 1.3368 1.3382 1.3665 1.3739 1.3774 1.3561 1.3538 1.4177 14.3441 5.4552 5.4352 5.3961 5.5166 5.5569 5.5481 5.5683 5.7195 5.7538 5.8992 5.9135 5.9646 5.9983 6.0335 6.0428 6.0573 6.0615 7.7322</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.5826 0.7166 0.0239 0.0012 0.0675 0.0978 6.1101 0.2480 1.3312 0.0640 0.0662 0.1448 0.1149 0.2173 5.3054 4.9965 1.0278 107.7224 40.0410 0.1549 1.4966 34.0181 4.4352 1.6385 0.0170 5.4709 0.0123 0.0104 0.8079 16.4307 1.1793 0.1837 8.8119 6.7432 88.2558 0.0299 0.9098 0.0192 50.6457 0.0587 105.8527 20.3964 1.9343 1.2265 4.5136 11.2738 0.0422 0.9939 0.3167 10.9825 23.6967 0.0507 0.0922 0.1429 3.4111 0.6484 1.5869 5.3776 2.9841 0.0263 6.4349 2.2754 10.9773 0.3473 0.5622 10.1682 17.9879 13.9476 18.1735 15.8210 0.6475 231.2602 28.6665 12.3096 72.3892 22.4320 5.3902 25.6425 63.9018 154.0419 49.3074 11.3772 32.0880 57.7347 13.2343 9.9519 52.1443 48.0787 53.3297 20.8536</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.00 0.00 0.50 0.00 0.00 -0.56 0.00 0.00 0.05 0.00 0.00 0.04 -0.01 0.07 -0.05 0.01 -0.07 -0.05 0.00 0.00 0.08 -0.01 0.07 0.01 0.01 -0.07 0.01 -0.01 0.07 -0.02 0.01 -0.07 -0.02 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.03 -0.02 0.12 -0.09 0.02 -0.12 -0.09 -0.01 0.04 0.12 0.01 -0.04 0.12 -0.01 0.07 -0.02 -0.02 0.12 0.04 0.02 -0.12 0.04 0.01 -0.07 -0.02 -0.02 0.12 0.02 -0.01 0.06 -0.05 0.01 -0.06 -0.05 0.02 -0.12 0.02 0.00 0.00 -0.14 0.00 0.00 -0.13 0.01 -0.05 0.15 0.00 0.00 0.09 -0.01 0.05 0.15 0.00 0.00 0.35 -0.15 0.19 0.00 0.24 0.11 0.00 -0.06 0.00 0.00 -0.02 -0.12 0.00 0.05 -0.03 0.00 0.05 -0.03 0.00 -0.06 -0.10 0.00 -0.02 0.03 -0.01 -0.02 0.03 0.01 0.01 -0.14 0.02 0.01 -0.14 -0.02 0.14 -0.01 0.00 -0.18 0.09 0.00 0.03 0.03 0.00 0.08 -0.02 0.00 0.08 -0.02 0.00 -0.10 -0.10 0.01 -0.10 -0.11 0.00 -0.01 0.09 -0.04 -0.09 0.03 0.00 -0.08 0.03 0.00 -0.01 0.09 0.04 -0.05 -0.20 0.00 0.07 -0.19 0.07 0.07 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                        z3="2.182171"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.201502"
                        y3="1.73441"
                        z3="1.277737"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.201824"
                        y3="1.732736"
                        z3="-1.279642"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.821777"
                        y3="0.238641"
                        z3="-2.182203"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.654955"
                        y3="2.965192"
                        z3="-0.001994"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.320906"
                        y3="2.32181"
                        z3="-0.001791"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.113123"
                        y3="-2.865323"
                        z3="-0.892556"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.407781"
                        y3="-2.013279"
                        z3="0.000835"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.113404"
                        y3="-2.864226"
                        z3="0.895683"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.166152"
                        y3="0.419313"
                        z3="0.000861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)10(13)14/h8-9,13H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,10,11,7,5,6,14,3,4,1,2/E:(3,4)(5,6)(8,9)/CRV:10.3,14.1/rA:32OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
